methyl[(3-methylquinoxalin-2-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 513826
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(nc2c(nc1C)cccc2)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C18H21N5/c1-13(10-15-11-19-8-9-20-15)23(3)12-18-14(2)21-16-6-4-5-7-17(16)22-18/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: MVEXUCPMDMDWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylquinoxalin-2-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[(3-methylquinoxalin-2-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[(3-methylquinoxalin-2-yl)methyl]-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66189605
• LogD (pH = 7.4): 1.0304285
• Log P: 1.4775051
• 摩尔折射率: 88.9572 cm^3
• 极化性: 36.313297 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.69
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5